methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate

C9H8BrNO6 — CID 143994385

IUPACmethyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(O)(O)Br
InChIInChI=1S/C9H8BrNO6/c1-17-8(12)5-3-2-4-6(11(15)16)7(5)9(10,13)14/h2-4,13-14H,1H3
InChIKeyRKQYTBZHDFAVKD-UHFFFAOYSA-N
MW306.07 g/mol
LogP0.87
Rot. Bonds3

About methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate

methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate (PubChem CID 143994385) has the molecular formula C9H8BrNO6 and a molecular weight of 306.07 g/mol. Its IUPAC name is methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
PubChem CID143994385
Molecular FormulaC9H8BrNO6
Molecular Weight306.07 g/mol
Exact Mass304.95
IUPAC Namemethyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(O)(O)Br
InChIInChI=1S/C9H8BrNO6/c1-17-8(12)5-3-2-4-6(11(15)16)7(5)9(10,13)14/h2-4,13-14H,1H3
InChIKeyRKQYTBZHDFAVKD-UHFFFAOYSA-N
XLogP0.87
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.07
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
methyl 7-nitro-1-benzofuran-3-carboxylate
CID 119022533
methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
CID 117352620
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate
CID 143544575
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate?
The IUPAC name of methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate (CID 143994385) is methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1C(O)(O)Br.
What is the InChIKey of methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate?
The InChIKey is RKQYTBZHDFAVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO6/c1-17-8(12)5-3-2-4-6(11(15)16)7(5)9(10,13)14/h2-4,13-14H,1H3.
What are the key properties of methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate?
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate has a molecular weight of 306.07 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate is sourced from PubChem (CID 143994385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).